MassBank Record: KO002583



 Thiamine pyrophosphate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002583
RECORD_TITLE: Thiamine pyrophosphate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C077

CH$NAME: Cocarboxylase CH$NAME: Thiamine diphosphate CH$NAME: ThPP CH$NAME: Thiamin diphosphate CH$NAME: Thiamin pyrophosphate CH$NAME: TPP CH$NAME: Thiamine pyrophosphate CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H19N4O7P2S CH$EXACT_MASS: 425.04497 CH$SMILES: Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(=O)OP(O)(O)=O)s1 CH$IUPAC: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 CH$LINK: CAS 154-87-0 CH$LINK: CHEBI 18290 CH$LINK: KEGG C00068 CH$LINK: NIKKAJI J237.475G CH$LINK: PUBCHEM SID:3368
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 426 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00b9-0614900000-08f09a377f03019f4457 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 118.000 29703.0 12 122.200 1658417.5 687 139.300 14851.5 6 165.000 34653.5 14 202.200 123762.5 51 220.200 24752.5 10 224.600 128713.0 53 257.800 24752.5 10 264.100 24752.5 10 268.100 59406.0 25 290.700 14851.5 6 304.300 896040.5 371 305.400 54455.5 23 308.100 79208.0 33 327.300 74257.5 31 345.500 94059.5 39 425.400 2410893.5 999 //